% ************
% * Journals *
% ************
%
@STRING{aciee = "Angew.~Chem.~Int.~Ed.~Engl."}
@STRING{acp = "Adv.~Chem.~Phys."}
@STRING{acr = "Acc.~Chem.~Res."}
@STRING{acs = "Acta~Chem.~Scand."}
@STRING{acsa = "Acta~Chem.~Scand.~{\bf A}"}
@STRING{aiqc = "Advances in Quantum Chemistry"}
@STRING{ajp = "Am.~J.~Phys."}
@STRING{amr = "Adv.~Magn.~Reson."}
@STRING{appa = "Acta~Phys.~Pol.~{\bf A}"}
@STRING{aqc = "Adv.~Quantum Chem."}
@STRING{arcp = "Ann.~Rev.~Chem.~Phys."}
@STRING{arnmrs = "Ann.~Rep.~{NMR} Spectrosc."}
@STRING{as = "Appl.~Spectrosc."}
@STRING{asjc = "Aust.~J.~Chem."}
@STRING{aujc = "Austr.~J.~Chem."}
@STRING{bbpc = "Ber.~Bunsenges.~Phys.~Chem."}
@STRING{bcsj = "Bull.~Chem.~Soc.~Jpn."}
@STRING{bsp = "Biomolecular Spectroscopy, Part {\bf B}"}
@STRING{ca = "Carbon"}
@STRING{cb = "Chem.~Ber."}
@STRING{cbr = "Chem.~in Britain"}
@STRING{cc = "Chem.~Comm."}
@STRING{cccc = "Coll.~Czech.~Chem.~Commun."}
@STRING{cdan = "Chem.~Design Automat.~News"}
@STRING{cej = "Chem.~Eur.~J."}
@STRING{chi = "Chimia"}
@STRING{chrom = "Chromatographia"}
@STRING{cjc = "Can.~J.~Chem."}
@STRING{cmr = "Conc.~Magn.~Reson."}
@STRING{cp = "Chem.~Phys."}
@STRING{cpc = "Comp.~Phys.~Commun."}
@STRING{cpl = "Chem.~Phys.~Lett."}
@STRING{cr = "Chem.~Rev."}
@STRING{cras = "C.~R.~Acad.~Sci."}
@STRING{csj = "Chem.~Soc.~Jpn."}
@STRING{csr = "Chem.~Soc.~Rev"}
@STRING{eic = "Education in Chemistry"}
@STRING{epjd = "Eur.~Phys.~J.~{\bf D}"}
@STRING{fd = "Faraday Discuss."}
@STRING{gci = "Gazzetta~Chim.~Ital."}
@STRING{hca = "Helv.~Chim.~Acta"}
@STRING{ic = "Inorg.~Chem."}
@STRING{ica = "Inorg.~Chim.~Acta"}
@STRING{ihf = "Ind.~Hyg.~Forum"}
@STRING{ijc = "Isr.~J.~Chem."}
@STRING{ijmpb = "Int.~J.~Modern Phys.~{\bf B}"}
@STRING{ijqc = "Int.~J.~Quantum Chem."}
@STRING{ijqcqcs = "Int.~J.~Quantum Chem.:Quantum Chem.~Symp."}
@STRING{ijtp = "Int.~J.~Theor.~Phys."}
@STRING{incb = "Il Nuove Cimento~{\bf B}"}
@STRING{incd = "Il Nuove Cimento~{\bf D}"}
@STRING{ipbs = "Isotopes in Physical and Biomedical Science"}
@STRING{jacs = "J.~Am.~Chem.~Soc."}
@STRING{jcc = "J.~Comput.~Chem."}
@STRING{jccs = "J.~Chinese Chem.~Soc."}
@STRING{jce = "J.~Chem.~Educ."}
@STRING{jcics = "J.~Chem.~Inf.~Comput.~Sci."}
@STRING{jcp = "J.~Chem.~Phys."}
@STRING{jcscc = "J.~Chem.~Soc., Chem.~Commun."}
@STRING{jcsdt = "J.~Chem.~Soc., Dalton Trans."}
@STRING{jcsft = "J.~Chem.~Soc.\ Faraday Trans."}
@STRING{jcspt2 = "J.~Chem.~Soc., Perkin Trans.\ 2"}
@STRING{jctc = "J.~Chem.~Theory~Comput."}
@STRING{jdcp = "Journal de chimie physique"}
@STRING{jes = "J.~Electron Spectrosc."}
@STRING{jmc = "J.~Math.~Chem."}
@STRING{jml = "J.~Mol.~Liq."}
@STRING{jmo = "J.~Modern Opt."}
@STRING{jmp = "J.~Math.~Phys."}
@STRING{jmr = "J.~Magn.~Reson."}
@STRING{jmra = "J.~Magn.~Reson.~{\bf A}"}
@STRING{jms = "J.~Mol.~Struct."}
@STRING{jmsp = "J.~Mol.~Spectrosc."}
@STRING{jmstheo = "J.~Mol.~Struct.~(THEOCHEM)"}
@STRING{joc = "J.~Organomet.~Chem."}
@STRING{josab = "J.~Opt.~Soc.~Am.~{\bf B}"}
@STRING{jpamg = "J.~Phys.\ A: Math.~Gen."}
@STRING{jpbamp = "J.~Phys.\ B: At.~Mol.~Phys."}
@STRING{jpbamop = "J.~Phys.\ B: At.~Mol.~Opt.~Phys."}
@STRING{jpc = "J.~Phys.~Chem."}
@STRING{jpca = "J.~Phys.~Chem.~{\bf A}"}
@STRING{jpcb = "J.~Phys.~Chem.~{\bf B}"}
@STRING{jpcrd = "J.~Phys.~Chem.~Ref.~Data"}
@STRING{jpdap = "J.~Phys.~{\bf D}:Appl.~Phys."}
@STRING{jpoc = "J.~Phys.~Org.~Chem."}
@STRING{jpsj = "J.~Phys.~Soc.~Japan"}
@STRING{jrs = "J.~Raman Spectrosc."}
@STRING{mclc = "Mol.~Cryst.~Liq.~Cryst."}
@STRING{mp = "Mol.~Phys."}
@STRING{mpla = "Mod.~Phys.~Lett.\ {\bf A}"}
@STRING{mric = "Magn.~Reson.~Chem."}
@STRING{ms = "Molecular Simulations"}
@STRING{na = "Nature"}
@STRING{nl = "Neurosci.~Lett."}
@STRING{np = "Nucl.~Phys."}
@STRING{oc = "Opt.~Commun."}
@STRING{ol = "Opt.~Lett."}
@STRING{omr = "Org.~Magn.~Reson."}
@STRING{oms = "Org.~Mass Spectrom."}
@STRING{os = "Opt.~Spectrosc."}
@STRING{pac = "Pure and Appl.~Chem."}
@STRING{pccp = "Phys.~Chem.~Chem.~Phys."}
@STRING{phy = "Physica"}
@STRING{pm = "Phil.~Mag."}
@STRING{pnas = "Proc.~Natl.~Acad.~Sci"}
@STRING{pnmrs = "Prog.~{NMR} Spectrosc."}
@STRING{po = "Polyhedron"}
@STRING{ppsb = "Proc.~Phys.~Soc.~{\bf B}"}
@STRING{pr = "Phys.~Rev."}
@STRING{pra = "Phys.~Rev. {\bf A}"}
@STRING{prb = "Phys.~Rev. {\bf B}"}
@STRING{pre = "Phys.~Rev. {\bf E}"}
@STRING{prl = "Phys.~Rev.~Lett."}
@STRING{prsa = "Proc.~Roy.~Soc.~{\bf A}"}
@STRING{rmp = "Rev.~Mod.~Phys."}
@STRING{rtcpb = "Recl.~Trav.~Chim.~Pays-Bas"}
@STRING{sa = "Spectrochim.\ Acta"}
@STRING{sc = "Science"}
@STRING{sm = "Synth.Met."}
@STRING{spec = "Spectroscopy"}
@STRING{sprnmr = "Spec.~Per.~Reps.~Nuc.~Magn.~Resonan."}
@STRING{ssnmr = "Solid State Nuc.~Magn.~Reson."}
@STRING{saa = "Spectrochim.~Acta~{\bf A}"}
@STRING{tca = "Theor.~Chim.~Acta"}
@STRING{tcan = "Theor.~Chem.~Acc."}
@STRING{tetl = "Tetrahedron Lett."}
@STRING{tfs = "Trans.~Faraday Soc."}
@STRING{tis = "Topics in Stereochem."}
@STRING{tsf = "Thin Solid Films"}
@STRING{wa = "Wied.~Ann."}
@STRING{zna = "Z.~Naturforsch.\ {\bf A}"}
@STRING{znb = "Z.~Naturforsch.\ {\bf B}"}
@STRING{zpc = "Z.~Phys.~Chem."}


@article{dalton,
	author={K.~Aidas and C.~Angeli and K.~L.~Bak and V.~Bakken and R.~Bast and
	L.~Boman and O.~Christiansen and R.~Cimiraglia and S.~Coriani and 
	P.~Dahle and E.~K.~Dalskov and U.~Ekstr\"{o}m and T.~Enevoldsen and 
	J.~J.~Eriksen and P.~Ettenhuber and B.~Fern\'{a}ndez and 
	L.~Ferrighi and H.~Fliegl and L.~Frediani and K.~Hald and 
	A.~Halkier and C.~H\"{a}ttig and H.~Heiberg and 
	T.~Helgaker and A.~C.~Hennum and H.~Hettema and 
	E.~Hjerten\ae{}s and S.~H\o{}st and I.-M.~H\o{}yvik and 
	M.~F.~Iozzi and B.~Jansik and H.~J.~Aa.~Jensen and 
	D.~Jonsson and P.~J\o{}rgensen and J.~Kauczor and 
	S.~Kirpekar and T.~Kj\ae{}rgaard and W.~Klopper and 
	S.~Knecht and R.~Kobayashi and H.~Koch and J.~Kongsted and 
	A.~Krapp and K.~Kristensen and A.~Ligabue and 
	O.~B.~Lutn\ae{}s and J.~I.~Melo and K.~V.~Mikkelsen and R.~H.~Myhre and 
	C.~Neiss and C.~B.~Nielsen and P.~Norman and 
	J.~Olsen and J.~M.~H.~Olsen and A.~Osted and 
	M.~J.~Packer and F.~Pawlowski and T.~B.~Pedersen and 
	P.~F.~Provasi and S.~Reine and Z.~Rinkevicius and 
	T.~A.~Ruden and K.~Ruud and V.~Rybkin and 
	P.~Salek and C.~C.~M.~Samson and A.~S\'{a}nchez de Mer\'{a}s and 
	T.~Saue and S.~P.~A.~Sauer and B.~Schimmelpfennig and 
	K.~Sneskov and A.~H.~Steindal and K.~O.~Sylvester-Hvid and 
	P.~R.~Taylor and A.~M.~Teale and E.~I.~Tellgren and 
	D.~P.~Tew and A.~J.~Thorvaldsen and L.~Th\o{}gersen and 
	O.~Vahtras and M.~A.~Watson and D.~J.~D.~Wilson and 
	M.~Ziolkowski and H.~\AA{}gren},
	title={{The Dalton quantum chemistry program system}},
	journal={WIREs Comput.~Mol.~Sci.},
	year={2014},
	volume={4},
	pages={269--284},
	note={doi: 10.1002/wcms.1172}}

@note{daltonversion,
 title={{Dalton, a Molecular Electronic Structure Program, Release Dalton2020.1} (2022), see http://daltonprogram.org/},
}
%
% *****
% * A *
% *****
%
@MISC{moleculeref,
   AUTHOR  = {J.~Alml\"{o}f},
   NOTE    = {A vectorized {G}aussian integral program}}

@ARTICLE{rdacpl87,
   AUTHOR  = {R.~D.~Amos},
   TITLE   = {Electric and Magnetic Properties of {CO}, {HF}, and
              {HCl}, and {CH$_{3}$F}},
   JOURNAL = cpl,
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   YEAR    = 1982,
   PAGES   = 23}

@Article{kapamborjcp96,
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  volume =   {96},
  pages =    {1218}
}

@Article{carcsetljpmjcp114,
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  pages =    {10252}
}

@Article{carcjpmcpl350,
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  year =     {2001},
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  pages =    {297}
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@Article{carcjpmjcp117,
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@ARTICLE{japrtjcp86,
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        VOLUME = 86 ,
        YEAR = 1987 ,
        PAGES = 4070 }

@ARTICLE{rpamminpowbortca92,
  author =       {R.~Pou~-Amerigo and M.~Merchan and I.~Nebot-Gil and
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  year =         1995 ,
  volume =       92 ,
  pages =        149 }

%
% *****
% * B *
% *****
%
@ARTICLE{klbpjhjajjothjcp97,
   AUTHOR  = {K.~L.~Bak and P.~J{\o}rgensen and H.~J.~Aa.~Jensen and
              J.~Olsen and T.~Helgaker},
   TITLE   = {First-order nonadiabatic coupling matrix elements from
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   JOURNAL = jcp,
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   PAGES   = 7573}

@ARTICLE{klbpjthkrhjajjcp98,
   AUTHOR  = {K.~L.~Bak and P.~J{\o}rgensen and T.~Helgaker and
              K.~Ruud and H.~J.~Aa.~Jensen},
   TITLE   = {Gauge-origin independent multiconfigurational
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@ARTICLE{klbpjthkrfd99,
   AUTHOR  = {K.~L.~Bak and P.~J\o rgensen and T.~Helgaker and
              K.~Ruud},
   TITLE   = {Basis Set Convergence and Correlation Effects in
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   JOURNAL = fd,
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   PAGES   = 121}

@ARTICLE{klbpjthkrhjajjcp100,
   AUTHOR  = {K.~L.~Bak and P.~J{\o}rgensen and T.~Helgaker and K.~Ruud
              and H.~J.~Aa.~Jensen},
   TITLE   = {Basis set convergence of atomic axial tensors obtained
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   YEAR    = 1994,
   PAGES   = 6620}

@ARTICLE{klbaehkrthjopjtca90,
   AUTHOR  = {K.~L.~Bak and Aa.~E.~Hansen and K.~Ruud and T.~Helgaker
              and J.~Olsen and P.~J{\o}rgensen},
   TITLE   = {{\it Ab initio} calculation of electronic circular
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@ARTICLE{Baker,
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@ARTICLE{vbthwkkrmp96,
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   PAGES   = 653}


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  journal =      jcp,
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  pages =    {9160}
}

@ARTICLE{abnajsrsjpc89,
   AUTHOR  = {A.~Banerjee and N.~Adams and J.~Simons and R.~Shephard},
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   YEAR    = 1985,
   PAGES   = 52}

@BOOK{barronbook,
   AUTHOR    = {L.~D.~Barron},
   TITLE     = {Molecular light scattering and optical activity},
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   ADDRESS   = {Cambridge},
   YEAR      = 1982 }

@ARTICLE{cwbjcp72,
   AUTHOR  = {C.~W.~{\mbox Bauschlicher Jr.}},
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   YEAR    = 1980,
   PAGES   = 880}

@ARTICLE{jmbjcc15,
   AUTHOR  = {J.~M.~Bofill},
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   PAGES   = 1}

@ARTICLE{Boyloc,
   AUTHOR = {S.~F.~Boys},
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   YEAR   = {1960},
   VOLUME = {32},
   PAGES  = {296} }
%keyword: localized orbitals


@ARTICLE{adbacp12,
   AUTHOR  = {A.~D.~Buckingham},
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              Intermolecular Forces},
   JOURNAL = acp,
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@ARTICLE{jsbjapwjhjacs102,
        AUTHOR = {J.~S.~Binkley and J.~A.~Pople and W.~J.~Hehre},
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        VOLUME = 102 ,
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        PAGES = 939 }

@ARTICLE{cwbsrllabjcp91,
        AUTHOR = {C.~W.~{\mbox Bauschlicher Jr.} and S.~R.~Langhoff and
                  L.~A.~Barnes},
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@ARTICLE{cwbsrlaktca77,
  author =       {C.~W.~{\mbox Bauschlicher Jr.} and S.~R.~Langhoff and A.~Kormornicki},
  journal =      tca,
  year =         1990 ,
  volume =       77 ,
  pages =        263 }

%
% *****
% * C *
% *****
%
@ARTICLE{cammi02,
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@article{cammi03,
author = {R.~Cammi and L.~Frediani and B.~Mennucci and K.~Ruud},
title = {Multiconfigurational self-consistent field linear response for the polarizable continuum model: Theory and application to ground and excited-state polarizabilities of para-nitroaniline in solution},
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volume = 119,
pages = 5818}

@ARTICLE{cjcwhmjcp75,
   AUTHOR  = {C.~J.~Cerjan and W.~H.~Miller},
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@ARTICLE{jrcmjffjdpjsjpca104,
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@ARTICLE{dbcberkdmdaejcc14,
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@ARTICLE{Christiansen:CPL243,
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@ARTICLE{Christiansen:JCP103,
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@ARTICLE{Christiansen:PERTURBATIVE_TRIPLES,
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@ARTICLE{Christiansen:JCP105,
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@ARTICLE{Christiansen:CCLR,
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@ARTICLE{Christiansen:QEL,
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@ARTICLE{jcjacs111,
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@ARTICLE{Coriani:MCDRSP,
   AUTHOR  = {S.~Coriani and P.~J{\o}rgensen and A.~Rizzo
              and K.~Ruud and J.~Olsen},
   TITLE   = {{\it{Ab initio}} determinations of {M}agnetic {C}ircular
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   YEAR    = 1999,
   PAGES   = 61}

@ARTICLE{Coriani:MOACC,
   AUTHOR  = {S.~Coriani and C.~H\"attig
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@phdthesis{Coriani:PHD,
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   TITLE   = {{\it{Ab initio}} determination of molecular properties},
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   YEAR    = 2000,
   SCHOOL  = {Aarhus University},
   ADDRESS = {{\AA}rhus, Denmark}}

@ARTICLE{pcppjms114,
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@ARTICLE{tcjcgwsprsjcc4,
        AUTHOR = {T.~Clark and J.~Chandrasekhar and G.~W.~Spitznagel and
                  P.~v.~R.~Schleyer},
        JOURNAL = jcc ,
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        PAGES = 294 }

@ARTICLE{pccpcctocd,
        AUTHOR = {I.~G. Cuesta and J.~S{\'a}nchez and
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@ARTICLE{ijqc_chopt,
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        JOURNAL = ijqc ,
        VOLUME = 111 ,
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@ARTICLE{lacmpmjpbnedrcblrjcp103,
        AUTHOR = {L.~A.~Curtiss and M.~P.~McGrath and J-P.~Blandeau and
                  N.~E.~Davis and R.~C.~Binning,~Jr. and  L.~Radom},
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%
% *****
% * D *
% *****
%
@ARTICLE{erdjcp17,
   AUTHOR  = {E.~R.~Davidson},
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   VOLUME  = 17,
   YEAR    = 1975,
   PAGES   = 87}

@Article{ekdspasjpca102,
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  title =    {},
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  year =     {1998},
  volume =   {102},
  pages =    {5269}
}

@TECHREPORT{fbvdibmrap,
   AUTHOR      = {F.~B.~van Duijneveldt},
   TITLE       = {{\mbox{IBM Res.~ Rep.~ RJ945}}},
   INSTITUTION = {IBM},
   YEAR        = 1971}

@ARTICLE{thdjcp90,
   AUTHOR  = {T.~H.~{\mbox{Dunning Jr.}}},
   TITLE   = {{G}aussian basis sets for use in correlated molecular
              calculations. {I.} {T}he atoms boron through neon and
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   JOURNAL = jcp,
   VOLUME  = 90,
   YEAR    = 1989,
   PAGES   = 1007}


@InCollection{thdpjhhfs1977,
  author =       {T.~H.~{\mbox Dunning Jr.} and P.~J.~Hay},
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  publisher =    {Plenum Press},
  volume =       2 ,
  year =         1977 ,
  editor =       {H.~F.~Schaefer},
  address =      {New York} }

@InCollection{thdpjhhfs1977-2,
  author =       {T.~H.~{\mbox Dunning Jr.} and P.~J.~Harrison},
  booktitle =    {Modern Theoretical Chemistry},
  publisher =    {Plenum Press},
  volume =       {2},
  year =         {1977},
  editor =       {H.~F.~Schaefer},
  address =      {New York} }

@ARTICLE{thdjcp53,
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        JOURNAL = jcp ,
        VOLUME = 53 ,
        YEAR = 1970 ,
        PAGES = 2823 }

@ARTICLE{thdjcp55,
        AUTHOR = {T.~H.~{\mbox Dunning Jr.}},
        JOURNAL = jcp ,
        VOLUME = 55 ,
        YEAR = 1971 ,
        PAGES = 716 }

@ARTICLE{kddwjhjcc7,
        AUTHOR = {K.~D.~Dobbs and W.~J.~Hehre},
        JOURNAL = jcc ,
        VOLUME = 7 ,
        YEAR = 1986 ,
        PAGES = 359 }

@ARTICLE{kddwjhjcc8-1,
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        JOURNAL = jcc ,
        VOLUME = 8 ,
        YEAR = 1987 ,
        PAGES = 861 }

@ARTICLE{kddwjhjcc8-2,
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        JOURNAL = jcc ,
        VOLUME = 8 ,
        YEAR = 1987 ,
        PAGES = 880 }

@ARTICLE{jddjapjcp62,
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        JOURNAL = jcp ,
        VOLUME = 62 ,
        YEAR = 1975 ,
        PAGES = 2921 }

@ARTICLE{rdwjhjapjcp54,
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@Article{kgdjcp102,
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  journal =  jcp,
  year =     {1995},
  volume =   {102},
  pages =    {4909}
}

%
% *****
% * E *
% *****
%
@MISC{emslref,
   AUTHOR = {},
   NOTE   = {Basis sets were obtained from the Extensible
             Computational Chemistry Environment Basis Set
             Database, Version 1.0, as developed and distributed
             by the Molecular Science Computing Facility,
             Environmental and Molecular Sciences Laboratory
             which is part of the Pacific Northwest Laboratory,
             P.O. Box 999, Richland, Washington 99352, USA, and
             funded  by the U.S. Department of Energy. The
             Pacific Northwest Laboratory is a multi-program
             laboratory operated by Battelle Memorial Institue
             for the U.S. Department of Energy under contract
             DE-AC06-76RLO 1830. Contact David Feller, Karen
             Schuchardt, or Don Jones for further information.}}

@ARTICLE{tejospastcan100,
   AUTHOR  = {T.~Enevoldsen and J.~Oddershede and S.~P.~A.~Sauer},
   TITLE   = {Correlated calculations of indirect nuclear spin-spin
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              propagator approxiamtions: {SOPPA} and {SOPPA(CCSD)}},
   JOURNAL = tcan,
   VOLUME  = 100,
   YEAR    = 1998,
   PAGES   = 275}

%
% *****
% * F *
% *****
%
@ARTICLE{bfpjjbjothhjajjcp97,
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              J.~Olsen and T.~Helgaker and H.~J.~Aa.~Jensen},
   TITLE   ={Spin polarization in restricted electronic-structure
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   VOLUME  = 97,
   YEAR    = 1992,
   PAGES   = 3412}

@ARTICLE{bfpjcpl232,
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   PAGES   = 463}

@ARTICLE{bfocobpjkvmjcp104,
   AUTHOR  = {B.~Fernandez and O.~Christiansen and O.~Bludsky and
              P.~J{\o}rgensen and K.~V.~Mikkelsen},
   TITLE   = {Theory of hyperfine coupling constants of solvated
              molecules: Applications involving methyl and {ClO$_{2}$}
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@article{ferrighi2010,
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volume = {132},
pages = {024107}
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@article{ferrighi07,
author = {L.~Ferrighi and L.~Frediani and K.~Ruud},
title = {Degenerate Four-Wave Mixing in Solution by Cubic Response Theory and the Polarizable Continuum Model},
journal = jpcb,
volume = {111},
pages = {8965-8973},
year = {2007}
}

@article{frediani05,
author = {L.~Frediani and H.~{\AA}gren and L.~Ferrighi and K.~Ruud},
title = {Second-harmonic generation of solvated molecules using multiconfigurational self-consistent-field quadratic response theory and the polarizable continuum model},
year = {2005},
journal = jcp,
volume = {123},
pages = {144117},
}

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   PAGES   = 340}

@BOOK{Fletcher,
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   YEAR      = 1981}

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@ARTICLE{kfacr14,
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@TECHREPORT{nqvdref,
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   TITLE       = {{NQvD} basis sets},
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   YEAR        = 1994}

@ARTICLE{mjfjapjsbjcp80,
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        PAGES = 3265 }

@ARTICLE{mmfwjpwjhjsbmsgdjdjapjcp77,
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                  J.~S.~Binkley and M.~S.~Gordon and D.~J.~Defrees
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 volume  = 119,
 pages   = 2963,
 }

%
% *****
% * G *
% *****
%
@article{gen1int,
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   pages = {858-872}}

@ARTICLE{jgkrthjcp105,
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@InCollection{spectroref,
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  publisher =    {JAI Press} ,
  editor =       {J. M. Bowman},
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@ARTICLE{mngapmpmlrjcp103,
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@ARTICLE{msgjsbjapwjpwjhjacs104,
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@Article{edgdfjpc99,
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  volume =       99 ,
  pages =        3060 }

%
% *****
% * H *
% *****
%
@ARTICLE{Hald:JCP113,
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   PAGES   = 7765}

@ARTICLE{Hald:JCP115,
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  title = {},
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@Article{bahcmmuwogcpl251,
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  year =     {1996},
  volume =   {251},
  pages =    {365}
}

@ARTICLE{Halkier:CCFOP,
   AUTHOR  = {A.~Halkier and H.~Koch and O.~Christiansen
              and P.~J{\o}rgensen and T.~Helgaker},
   TITLE   = {First-order one-electron properties in the
              integral-direct coupled cluster singles and doubles
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   JOURNAL = jcp,
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   PAGES   = 849}

@UNPUBLISHED{Halkier:CC2RLXFOP,
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   TITLE   = {Relaxed {CC2} first-order properties},
   NOTE    = {(Technical notes)},
   YEAR    = 2000}

@ARTICLE{Hald:CCPTFOP,
   AUTHOR  = {K.~Hald and A.~Halkier and P.~J{\o}rgensen and S.~Coriani and T.~Helgaker},
   TITLE   = {A {L}agrangian, integral-density direct formulation and implementation
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@ARTICLE{Haettig:CAUCHY,
   AUTHOR  = {C.~H{\"attig} and O.~Christiansen and P.~J{\o}rgensen},
   TITLE   = {Cauchy moments and dispersion coefficients using
              coupled cluster linear response theory},
   JOURNAL = jcp,
   VOLUME  = 107,
   YEAR    = 1997,
   PAGES   = 10592}

@ARTICLE{Haettig:CCQR,
   AUTHOR  = {C.~H{\"attig} and O.~Christiansen
              and H.~Koch and P.~J{\o}rgensen},
   TITLE   = {Frequency-dependent first hyperpolarizabilities using
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   PAGES   = 428}

@ARTICLE{Haettig:CCCR,
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   YEAR    = 1998,
   PAGES   = 139}

@ARTICLE{Haettig:MULTIPHOTON,
   AUTHOR  = {C.~H{\"attig} and O.~Christiansen and P.~J{\o}rgensen},
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@ARTICLE{Haettig:TWOPHOTON,
   AUTHOR  = {C.~H{\"attig} and O.~Christiansen and P.~J{\o}rgensen},
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@ARTICLE{Haettig:EXCITED,
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@ARTICLE{Haettig:EXLR,
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@ARTICLE{Haettig:DISPBETA,
   AUTHOR  = {C.~H\"attig and P.~J{\o}rgensen},
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   PAGES   = 230}

@ARTICLE{Haettig:DISPGAMMA,
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@ARTICLE{Haettig:DIPGRA,
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@ARTICLE{tuhjahjajpjjcp84,
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              and P.~J{\o}rgensen},
   TITLE   = {Molecular {H}essians for large-scale {MCSCF} wave
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   JOURNAL = jcp,
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   YEAR    = 1986,
   PAGES   = 6266}

@ARTICLE{tuhhjajpjjcp84,
   AUTHOR  = {T.~U.~Helgaker and H.~J.~Aa.~Jensen and
              P.~J{\o}rgensen},
   TITLE   = {Analytical calcultion of {MCSCF} dipole-moment
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   PAGES   = 6280}

@ARTICLE{thcpl182,
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   TITLE   = {Transition-state optimizations by trust-region image
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   VOLUME  = 182,
   YEAR    = 1991,
   PAGES   = 503}

@ARTICLE{thpjjcp95,
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   VOLUME  = 95,
   YEAR    = 1991,
   PAGES   = 2595}

@ARTICLE{theuhjajcpl173,
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              {\it{ab initio}} molecular potential energy surfaces
              using gradients and {H}essians: application to
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   YEAR    = 1990,
   PAGES   = 145}

@ARTICLE{thkrklbpjjofd99,
   AUTHOR  = {T.~Helgaker and K.~Ruud and K.~L.~Bak and
              P.~J{\o}rgensen and J.~Olsen},
   TITLE   = {Vibrational Raman Optical Activity Calculations Using
              {L}ondon Atomic Orbitals},
   JOURNAL = fd,
   VOLUME  = 99,
   YEAR    = 1994,
   PAGES   = 165}

@INCOLLECTION{thkrprt95,
   AUTHOR    = {T.~Helgaker, K.~Ruud and P.~R.~Taylor},
   EDITOR    = {D.~Heidrich},
   TITLE     = {Second-Order Methods for the Optimization of
                Molecular Potential Energy Surfaces},
   BOOKTITLE = {The reaction path in Chemistry: Current
                Approaches and Perspectives},
   PUBLISHER = {Kluwer, Netherlands},
   YEAR      = 1995}

@ARTICLE{thmjkrcr99,
   AUTHOR  = {T.~Helgaker and M.~Jaszu\'{n}ski and K.~Ruud},
   TITLE   = {{\it{Ab Initio}} Methods for the Calculation of {NMR}
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   YEAR    = 1999,
   PAGES   = 293}

@BOOK{hhbook,
   AUTHOR    = {H.~Hellmann},
   TITLE     = {Einf\"{u}hrung in die Quantenchemie},
   PUBLISHER = {Deuticke},
   ADDRESS   = {Leipzig},
   YEAR      = 1937}

@ARTICLE{hhhjajpjjojcp97,
   AUTHOR  = {H.~Hettema and H.~J.~Aa.~Jensen and P.~J{\o}rgensen and
              J.~Olsen},
   TITLE   = {Quadratic response functions for a multiconfigurational
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   VOLUME  = 97,
   YEAR    = 1992,
   PAGES   = 1174}

@ARTICLE{whc48,
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@ARTICLE{whmklwhfjcp48,
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   TITLE   = {Molecular g-Value Tensor, the Molecular Susceptibility
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   JOURNAL = jcp,
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   YEAR    = 1968,
   PAGES   = 1206}

@ARTICLE{wjhrfsjapjcp51,
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        VOLUME = 51 ,
        YEAR = 1969 ,
        PAGES = 2657 }

@ARTICLE{wjhrdrfsjapjcp52,
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        VOLUME = 52 ,
        YEAR = 1970 ,
        PAGES = 2769 }

@ARTICLE{wjhrdjapjcp56,
        AUTHOR = {W.~J.~Hehre and R.~Ditchfield and J.~A.~Pople},
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@TECHREPORT{huzinagaintern,
        AUTHOR = {S.~Huzinaga},
        TITLE = {Approximate Atomic Functions},
        INSTITUTION = {University of Alberta, Edmonton},
        YEAR = 1971 }

@InCollection{huzinagabasis,
  author =       {S.~Huzinaga},
  booktitle =    {Gaussian Basis Sets for Molecular Calculations},
  publisher =    {Elsevier} ,
  editor =       {J.~Andzelm and M.~Klobukowski and E.~Radzio-Andzelm and
                  Y.~Sakai and H.~Tatewaki},
  address =      {Amsterdam},
  year =         1984 }

@ARTICLE{pchjaptca28,
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        YEAR = 1973 ,
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%
% *****
% * I *
% *****
%

%
% *****
% * J *
% *****
%
@ARTICLE{bjarhacpl414,
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   TITLE   = {{NMR} properties of {N$_{3}^{-}$} -- a comparison of
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% pc-n for H,C - F, n=0-4
@Article{fjjcp115,
  author =   {F.~Jensen},
  journal =  jcp,
  year =     {2001},
  volume =   {115},
  pages =    {9113}
}

% Publisher's correction to pc-n for H,C - F, n=0-4
@Article{fjjcp116,
  author =   {F.~Jensen},
  journal =  jcp,
  year =     {2002},
  volume =   {116},
  pages =    {3502}
}

% aug. functions to fjjcp115 in apc-n basis sets for H,C - F, n=0-4
@Article{fjjcp117,
  author =   {F.~Jensen},
  journal =  jcp,
  year =     {2002},
  volume =   {117},
  pages =    {9234}
}

% pc-n and apc-n for Si-Cl, n=0-4
@Article{fjthjcp121,
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@ARTICLE{hjajpjthjcp85,
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@ARTICLE{hjajpjhajcp87,
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@ARTICLE{hjajpjhajojcp88,
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              and J.~Olsen},
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@INCOLLECTION{hjajhajomotecc,
   AUTHOR    = {H.~J.~Aa.~Jensen and H.~{\AA}gren and J.~Olsen},
   EDITOR    = {E.~Clementi},
   TITLE     = {\sir : a General-purpose Direct Second-order {MCSCF}
                Program},
   BOOKTITLE = {Modern Techniques in Computational Chemistry},
   PUBLISHER = {ESCOM},
   ADDRESS   = {Leiden},
   YEAR      = 1991}

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   TITLE   = {Response theory for static and dynamic polarizabilities
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   YEAR    = 1996,
   PAGES   = 581}

@ARTICLE{djpnhajcp105,
   AUTHOR  = {D.~Jonsson and P.~Norman and H.~{\AA}gren},
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   YEAR    = 1996,
   PAGES   = 6401}

@ARTICLE{pjhjajthtca73,
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   YEAR    = 1988,
   PAGES   = 55}

@ARTICLE{pjhjajjojcp89,
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   YEAR    = 1988,
   PAGES   = 3654}

%
% *****
% * K *
% *****
%
@ARTICLE{kkwbmjjpbamop22,
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@Article{skmwsmsgjpc96,
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  journal =  jpc,
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  volume =   {96},
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}
@Article{skmsgmwsnm99,
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}
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}

@ARTICLE{rakthdrjhjcp96,
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             R.~J.~Harrison},
   TITLE   ={Electron-affinities of the 1st-row atoms revisited --
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   VOLUME  = 96,
   YEAR    = 1992,
   PAGES   = 6796}

@ARTICLE{skjohjajjcp103,
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@ARTICLE{directCC,
   AUTHOR  = {H.~Koch and A.~S{\'a}nchez {de Mer{\'a}s} and
              T.~Helgaker and O.~Christiansen},
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@ARTICLE{choint,
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              T.~B.~Pedersen},
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@ARTICLE{choexci,
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   TITLE   = {Calculation of excitation energies from the CC2 
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@ARTICLE{Koch:JCP106,
   AUTHOR  = {H.~Koch and O.~Christiansen and P.~J{\o}rgensen
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              and T.~Helgaker},
   TITLE   = {The {CC3} model: {A}n iterative coupled cluster approach
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@ARTICLE{jcp_chopt,
   AUTHOR  = {H.~Koch and A.~S{\'a}nchez {de Mer{\'a}s}},
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   YEAR    = 2000}

@ARTICLE{rkjsbrsjapjcp72,
        AUTHOR = {R.~Krishnan and J.~S.~Binkley and R.~Seeger and
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        PAGES = 650 }

@ARTICLE{wkijc19,
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@ARTICLE{jkkapjpca106,
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@Article{knecht08,
  author  = "S. Knecht and H. J. Aa. Jensen and T. Fleig",
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  journal = jcp,
  volume  = 128,
  year    = 2008,
  pages   = 014108
}

%
% *****
% * L *
% *****
%
@ARTICLE{rlabgkpamcpl241,
   AUTHOR  = {R.~Lindh and A.~Bernhardsson and G.~Karlstr\"{o}m and
              {\mbox{P.-{\AA}}}.~Malmqvist},
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   JOURNAL = cpl,
   VOLUME  = 241,
   YEAR    = 1995,
   PAGES   = 423}

%
% *****
% * M *
% *****
%
@ARTICLE{dmtajcp73,
   AUTHOR  = {D.~Matsuoka and T.~Aoyama},
   TITLE   = {Molecular integral of diamagnetic contribution to
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@ARTICLE{kvmedpsjpc91,
   AUTHOR  = {K.~V.~Mikkelsen and E.~Dalgaard and P.~Swanstr{\o}m},
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@ARTICLE{kvmhahjajthjcp89,
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@ARTICLE{kvmpjhjajjcp100,
   AUTHOR  = {K.~V.~Mikkelsen and P.~J{\o}rgensen and
              H.~J.~Aa.~Jensen},
   TITLE   = {A multiconfigurational self-consistent reaction field
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@ARTICLE{kvmylhapjjcp100,
   AUTHOR  = {K.~V.~Mikkelsen and Y.~Luo and H.~{\AA}gren and
              P.~J{\o}rgensen},
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@ARTICLE{kvmachahjajjcp103,
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@ARTICLE{kvmpjkrthjcp106,
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@ARTICLE{emhfsjcp83,
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@Article{tmakwtdhmp96,
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@Article{tmthdijqc76,
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@Article{melomaldojcp12,
  author =   {J.~I.~Melo and A.~F.~Maldonado and G.~A.~Aucar},
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  journal =  jcp  ,
  year =     2012 ,
  volume =   137 ,
  pages =    214319 }
  
@Article{melomaldo19,
	Author = {J. I. Melo and A. F. Maldonado},
	TITLE   = {Relativistic corrections to the electric field gradient given by linear response elimination of the small component formalism},	
	Journal = {Int. J. Quantum Chem.},
	Number = {15},
	Pages = {e25935},
	Volume = {119},
	Year = {2019}
} 

@Article{aucarmaldomelo21,
	Author = {J. J. Aucar and A. F. Maldonado and J. I. Melo},
	TITLE   = {Relativistic corrections of the electric field gradient in dihalogen molecules {XY (X, Y = F, Cl, Br, I, At)} within the {LRESC} formalism},	
	Journal = {Int. J. Quantum Chem.},
	Year = {2021}
    doi = {10.1002/qua.26769} 
} 


@Article{melomaldotca11,
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@Article{melojcp03,
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  year =     2003 ,
  volume =   118 ,
  pages =    471 }


%
% *****
% * N *
% *****
%
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@Article{esnpjjodjcp73,
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@ARTICLE{pndjhapdkrthhkcpl253,
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@Article{pndmbhjajjojcp115,
author = {Patrick Norman and David M. Bishop and Hans J\o rgen Aa.
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title = {Near-resonant absorption in the time-dependent self-consistent
field and multiconfigurational self-consistent field approximations},
year = {2001},
journal = {The Journal of Chemical Physics},
volume = {115},
number = {22},
pages = {10323-10334},
keywords = {organic compounds; hydrogen compounds; SCF calculations;
polarisability; nonlinear optics},
url = {http://link.aip.org/link/?JCP/115/10323/1},
doi = {10.1063/1.1415081}
}

@article{pndmbhjajjojcp123,
author = {Patrick Norman and David M. Bishop and Hans J{\o}rgen Aa. Jensen
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hyperpolarizability},
year = {2005},
journal = jcp,
volume = {123},
number = {19},
eid = {194103},
numpages = {18},
pages = {194103},
keywords = {organic compounds; lithium compounds; Kerr electro-optical
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url = {http://link.aip.org/link/?JCP/123/194103/1},
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}

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}

%
% *****
% * O *
% *****
%
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%
% *****
% * P *
% *****
%
@article{mjpekdtehjajjojcp,
author = {Martin J. Packer and Erik K. Dalskov and Thomas Enevoldsen and
Hans J{\o}rgen Aa. Jensen and Jens Oddershede},
title = {A new implementation of the second-order polarization
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naphthalene},
year = {1996},
journal = {The Journal of Chemical Physics},
volume = {105},
number = {14},
pages = {5886-5900},
keywords = {BENZENE; NAPHTHALENE; ABSORPTION SPECTROSCOPY; EXCITED
STATES; POLARIZATION; PROPAGATOR; OSCILLATOR STRENGTHS; TRIPLETS;
PERTURBATION THEORY},
url = {http://link.aip.org/link/?JCP/105/5886/1},
doi = {10.1063/1.472430}
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@ARTICLE{chorsp,
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@Article{optphavckrcp260,
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%
% *****
% * S *
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%
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%
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% * T *
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%
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% * U *
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%
% *****
% * W *
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%
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